Title: | /vacuum/complexes fenilclalcl3 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/16657 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | C 6 H 4 Al 1 Cl 4 |
Calculation type: | Single point Structure |
Method(s): | RB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -1 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2314.61532553 | Eh |
Zero-point correction | 0.084967 | Eh |
Thermal correction to Energy | 0.097170 | Eh |
Thermal correction to Enthalpy | 0.098114 | Eh |
Thermal correction to Gibbs Free Energy | 0.042209 | Eh |
Sum of electronic and zero-point Energies | -2314.530358 | Eh |
Sum of electronic and thermal Energies | -2314.518156 | Eh |
Sum of electronic and thermal Enthalpies | -2314.517211 | Eh |
Sum of electronic and thermal Free Energies | -2314.573116 | Eh |
X | Y | Z | Total |
---|---|---|---|
-6.3495 | 0.0602 | -0.0032 | 6.3498 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-148.4736 | -109.6601 | -116.6635 | 0.2303 | -0.0106 | -0.0036 |